1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 605931
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3onc(c3)CC)CCC2)cc1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H27N5O2/c1-3-18-13-21(29-25-18)15-26-11-4-5-17(14-26)22(28)24-19-6-8-20(9-7-19)27-12-10-23-16(27)2/h6-10,12-13,17H,3-5,11,14-15H2,1-2H3,(H,24,28)
• InChIKey: UFYQRJHRRZNJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3-ethylisoxazol-5-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.355862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8851984
• LogD (pH = 7.4): 1.7015678
• Log P: 2.5806444
• 摩尔折射率: 124.0329 cm^3
• 极化性: 43.237034 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.32
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6